Data for Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

The relative accuracy of the different Hessian update schemes is further rationalized by investigating the approximated coriolis and curvature coupling terms along the reaction-path, providing insight into when these schemes woould be expected to work well. Furthermore, the associated computational cost associated with the RPH calculations was substantially reduced by the tested update schemes. Together, these results provide useful rules-of-thumb for using Hessian update schemes in RPH simulations.<br><br>Figure_2_a.dat contains the data for Figure 2 Figure_2_b.dat contains the data for Figure 2 Figure_4_a.dat contains the data for Figure 4 Figure_4_b.dat contains the data for Figure 4 Figure_6_a.dat contains the data for Figure 6 Figure_6_b.dat contains the data for Figure 6 Figure_7_a.dat contains the data for Figure 7 part a Figure_7_b.dat contains the data for Figure 7 part b Figure_7_c.dat contains the data for Figure 7 part c Figure_8_a.dat contains the data for Figure 8 part a Figure_8_b.dat contains the data for Figure 8 part b Figure_8_c.dat contains the data for Figure 8 part c Figure_9.dat contains the data for Figure 9 Figure_10_a.dat contains the data for Figure 10 part a Figure_10_b.dat contains the data for Figure 10 part b Figure_10_c.dat contains the data for Figure 10 part c Figure_10_d.dat contains the data for Figure 10 part d